Vibrational contribution to the thermodynamics of nanosized precipitates: vacancy-copper clusters in bcc-Fe

Mina Talati, Matthias Posselt, Giovanni Bonny, Ahmed Al-Motasem, Frank Bergner, Nicolas Castin

    Research outputpeer-review


    The effects of lattice vibration on the thermodynamics of nanosized coherent clusters in bcc-Fe consisting of vacancies and/or copper are investigated within the harmonic approximation. A combination of on-lattice simulated annealing based on Metropolis Monte Carlo simulations and off-lattice relaxation by molecular dynamics is applied to obtain the most stable cluster configurations at T D 0 K. The most recent interatomic potential built within the framework of the embedded-atom method for the Fe–Cu system is used. The total free energy of pure bcc-Fe and fcc-Cu as well as the total formation free energy and the total binding free energy of the vacancy–copper clusters are determined for finite temperatures. Our results are compared with the available data from previous investigations performed using many-body interatomic potentials and first-principles methods. For further applications in rate theory and object kinetic Monte Carlo simulations, the vibrational effects evaluated in the present study are included in the previously developed analytical fitting formulae.
    Original languageEnglish
    Pages (from-to)225402-225402
    JournalJournal of Physics: Condensed Matter
    Issue number22
    StatePublished - 4 May 2012

    Cite this